Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

Salomon R. Billeter; Simon P. Webb; Tzvetelin Iordanov; Pratul K. Agarwal; Sharon Hammes-Schiffer

doi:10.1063/1.1356441

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

Salomon R. Billeter, Simon P. Webb, Tzvetelin Iordanov, Pratul K. Agarwal, Sharon Hammes-Schiffer

Research output: Contribution to journal › Article › peer-review

Abstract

A hybrid approach for the real-time dynamical simulation of hydrogen transfer reactions in enzymes is presented. The capabilities of this approach are demonstrated by considering its application to hydride transfer in the enzyme LADH.

Original language	English (US)
Pages (from-to)	6925-6936
Number of pages	12
Journal	Journal of Chemical Physics
Volume	114
Issue number	15
DOIs	https://doi.org/10.1063/1.1356441
State	Published - Apr 15 2001
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

Online availability

10.1063/1.1356441

Library availability

Discover UIUC Full Text

Cite this

@article{eea7fac0928a44509a71046475828dd9,

title = "Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes",

abstract = "A hybrid approach for the real-time dynamical simulation of hydrogen transfer reactions in enzymes is presented. The capabilities of this approach are demonstrated by considering its application to hydride transfer in the enzyme LADH.",

author = "Billeter, {Salomon R.} and Webb, {Simon P.} and Tzvetelin Iordanov and Agarwal, {Pratul K.} and Sharon Hammes-Schiffer",

year = "2001",

month = apr,

day = "15",

doi = "10.1063/1.1356441",

language = "English (US)",

volume = "114",

pages = "6925--6936",

journal = "Journal of Chemical Physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

number = "15",

}

TY - JOUR

T1 - Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

AU - Billeter, Salomon R.

AU - Webb, Simon P.

AU - Iordanov, Tzvetelin

AU - Agarwal, Pratul K.

AU - Hammes-Schiffer, Sharon

PY - 2001/4/15

Y1 - 2001/4/15

N2 - A hybrid approach for the real-time dynamical simulation of hydrogen transfer reactions in enzymes is presented. The capabilities of this approach are demonstrated by considering its application to hydride transfer in the enzyme LADH.

AB - A hybrid approach for the real-time dynamical simulation of hydrogen transfer reactions in enzymes is presented. The capabilities of this approach are demonstrated by considering its application to hydride transfer in the enzyme LADH.

UR - http://www.scopus.com/inward/record.url?scp=0035870566&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035870566&partnerID=8YFLogxK

U2 - 10.1063/1.1356441

DO - 10.1063/1.1356441

M3 - Article

AN - SCOPUS:0035870566

SN - 0021-9606

VL - 114

SP - 6925

EP - 6936

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 15

ER -

Hybrid approach for including electronic and nuclear quantum effects in molecular dynamics simulations of hydrogen transfer reactions in enzymes

Abstract

ASJC Scopus subject areas

Online availability

Library availability

Related links

Fingerprint

Cite this